19-(6-acetyl-1-hydroxy-2-oxo-3,4-dihydropyridine-3-carbonyl)-24-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-11,32-dihydroxy-3,11,15,19,24,28,32-heptazatricyclo[28.2.2.210,13]hexatriaconta-1(33),10(36),13(35),30(34)-tetraene-2,9,12,14,29,31-hexone

C49H62N10O16 — CID 139476795

IUPAC19-(6-acetyl-1-hydroxy-2-oxo-3,4-dihydropyridine-3-carbonyl)-24-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-11,32-dihydroxy-3,11,15,19,24,28,32-heptazatricyclo[28.2.2.210,13]hexatriaconta-1(33),10(36),13(35),30(34)-tetraene-2,9,12,14,29,31-hexone
SMILESCC(=O)C1=CCC(C(=O)N2CCCCN(C(=O)c3ccc(C(C)=O)n(O)c3=O)CCCNC(=O)c3ccc(n(O)c3=O)C(=O)NC(CCCCN)CCCCC(=O)c3ccc(c(=O)n3O)C(=O)NCCC2)C(=O)N1O
InChIInChI=1S/C49H62N10O16/c1-29(60)36-18-16-34(48(70)56(36)72)44(66)54-25-7-8-26-55(45(67)35-17-19-37(30(2)61)57(73)49(35)71)28-10-24-52-42(64)33-15-21-39(59(75)47(33)69)43(65)53-31(12-5-6-22-50)11-3-4-13-40(62)38-20-14-32(46(68)58(38)74)41(63)51-23-9-27-54/h14-15,17-21,31,34,72-75H,3-13,16,22-28,50H2,1-2H3,(H,51,63)(H,52,64)(H,53,65)
InChIKeyPBZXMFKODWKQCB-UHFFFAOYSA-N
MW1047.09 g/mol
LogP0.47
Rot. Bonds8

About 19-(6-acetyl-1-hydroxy-2-oxo-3,4-dihydropyridine-3-carbonyl)-24-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-11,32-dihydroxy-3,11,15,19,24,28,32-heptazatricyclo[28.2.2.210,13]hexatriaconta-1(33),10(36),13(35),30(34)-tetraene-2,9,12,14,29,31-hexone

19-(6-acetyl-1-hydroxy-2-oxo-3,4-dihydropyridine-3-carbonyl)-24-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-11,32-dihydroxy-3,11,15,19,24,28,32-heptazatricyclo[28.2.2.210,13]hexatriaconta-1(33),10(36),13(35),30(34)-tetraene-2,9,12,14,29,31-hexone (PubChem CID 139476795) has the molecular formula C49H62N10O16 and a molecular weight of 1047.09 g/mol. Its IUPAC name is 19-(6-acetyl-1-hydroxy-2-oxo-3,4-dihydropyridine-3-carbonyl)-24-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-11,32-dihydroxy-3,11,15,19,24,28,32-heptazatricyclo[28.2.2.210,13]hexatriaconta-1(33),10(36),13(35),30(34)-tetraene-2,9,12,14,29,31-hexone.

Molecular Properties

Compound Name19-(6-acetyl-1-hydroxy-2-oxo-3,4-dihydropyridine-3-carbonyl)-24-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-11,32-dihydroxy-3,11,15,19,24,28,32-heptazatricyclo[28.2.2.210,13]hexatriaconta-1(33),10(36),13(35),30(34)-tetraene-2,9,12,14,29,31-hexone
PubChem CID139476795
Molecular FormulaC49H62N10O16
Molecular Weight1047.09 g/mol
Exact Mass1046.43
IUPAC Name19-(6-acetyl-1-hydroxy-2-oxo-3,4-dihydropyridine-3-carbonyl)-24-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-11,32-dihydroxy-3,11,15,19,24,28,32-heptazatricyclo[28.2.2.210,13]hexatriaconta-1(33),10(36),13(35),30(34)-tetraene-2,9,12,14,29,31-hexone
SMILESCC(=O)C1=CCC(C(=O)N2CCCCN(C(=O)c3ccc(C(C)=O)n(O)c3=O)CCCNC(=O)c3ccc(n(O)c3=O)C(=O)NC(CCCCN)CCCCC(=O)c3ccc(c(=O)n3O)C(=O)NCCC2)C(=O)N1O
InChIInChI=1S/C49H62N10O16/c1-29(60)36-18-16-34(48(70)56(36)72)44(66)54-25-7-8-26-55(45(67)35-17-19-37(30(2)61)57(73)49(35)71)28-10-24-52-42(64)33-15-21-39(59(75)47(33)69)43(65)53-31(12-5-6-22-50)11-3-4-13-40(62)38-20-14-32(46(68)58(38)74)41(63)51-23-9-27-54/h14-15,17-21,31,34,72-75H,3-13,16,22-28,50H2,1-2H3,(H,51,63)(H,52,64)(H,53,65)
InChIKeyPBZXMFKODWKQCB-UHFFFAOYSA-N
XLogP0.47
TPSA372.38 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.09
LogP ≤ 50.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze 19-(6-acetyl-1-hydroxy-2-oxo-3,4-dihydropyridine-3-carbonyl)-24-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-11,32-dihydroxy-3,11,15,19,24,28,32-heptazatricyclo[28.2.2.210,13]hexatriaconta-1(33),10(36),13(35),30(34)-tetraene-2,9,12,14,29,31-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-(6-acetyl-1-hydroxy-2-oxo-3,4-dihydropyridine-3-carbonyl)-24-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-11,32-dihydroxy-3,11,15,19,24,28,32-heptazatricyclo[28.2.2.210,13]hexatriaconta-1(33),10(36),13(35),30(34)-tetraene-2,9,12,14,29,31-hexone?
The IUPAC name of 19-(6-acetyl-1-hydroxy-2-oxo-3,4-dihydropyridine-3-carbonyl)-24-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-11,32-dihydroxy-3,11,15,19,24,28,32-heptazatricyclo[28.2.2.210,13]hexatriaconta-1(33),10(36),13(35),30(34)-tetraene-2,9,12,14,29,31-hexone (CID 139476795) is 19-(6-acetyl-1-hydroxy-2-oxo-3,4-dihydropyridine-3-carbonyl)-24-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-11,32-dihydroxy-3,11,15,19,24,28,32-heptazatricyclo[28.2.2.210,13]hexatriaconta-1(33),10(36),13(35),30(34)-tetraene-2,9,12,14,29,31-hexone.
What is the SMILES notation for 19-(6-acetyl-1-hydroxy-2-oxo-3,4-dihydropyridine-3-carbonyl)-24-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-11,32-dihydroxy-3,11,15,19,24,28,32-heptazatricyclo[28.2.2.210,13]hexatriaconta-1(33),10(36),13(35),30(34)-tetraene-2,9,12,14,29,31-hexone?
The canonical SMILES for 19-(6-acetyl-1-hydroxy-2-oxo-3,4-dihydropyridine-3-carbonyl)-24-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-11,32-dihydroxy-3,11,15,19,24,28,32-heptazatricyclo[28.2.2.210,13]hexatriaconta-1(33),10(36),13(35),30(34)-tetraene-2,9,12,14,29,31-hexone is CC(=O)C1=CCC(C(=O)N2CCCCN(C(=O)c3ccc(C(C)=O)n(O)c3=O)CCCNC(=O)c3ccc(n(O)c3=O)C(=O)NC(CCCCN)CCCCC(=O)c3ccc(c(=O)n3O)C(=O)NCCC2)C(=O)N1O.
What is the InChIKey of 19-(6-acetyl-1-hydroxy-2-oxo-3,4-dihydropyridine-3-carbonyl)-24-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-11,32-dihydroxy-3,11,15,19,24,28,32-heptazatricyclo[28.2.2.210,13]hexatriaconta-1(33),10(36),13(35),30(34)-tetraene-2,9,12,14,29,31-hexone?
The InChIKey is PBZXMFKODWKQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N10O16/c1-29(60)36-18-16-34(48(70)56(36)72)44(66)54-25-7-8-26-55(45(67)35-17-19-37(30(2)61)57(73)49(35)71)28-10-24-52-42(64)33-15-21-39(59(75)47(33)69)43(65)53-31(12-5-6-22-50)11-3-4-13-40(62)38-20-14-32(46(68)58(38)74)41(63)51-23-9-27-54/h14-15,17-21,31,34,72-75H,3-13,16,22-28,50H2,1-2H3,(H,51,63)(H,52,64)(H,53,65).
What are the key properties of 19-(6-acetyl-1-hydroxy-2-oxo-3,4-dihydropyridine-3-carbonyl)-24-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-11,32-dihydroxy-3,11,15,19,24,28,32-heptazatricyclo[28.2.2.210,13]hexatriaconta-1(33),10(36),13(35),30(34)-tetraene-2,9,12,14,29,31-hexone?
19-(6-acetyl-1-hydroxy-2-oxo-3,4-dihydropyridine-3-carbonyl)-24-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-11,32-dihydroxy-3,11,15,19,24,28,32-heptazatricyclo[28.2.2.210,13]hexatriaconta-1(33),10(36),13(35),30(34)-tetraene-2,9,12,14,29,31-hexone has a molecular weight of 1047.09 g/mol, XLogP of 0.47, 8 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(6-acetyl-1-hydroxy-2-oxo-3,4-dihydropyridine-3-carbonyl)-24-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-11,32-dihydroxy-3,11,15,19,24,28,32-heptazatricyclo[28.2.2.210,13]hexatriaconta-1(33),10(36),13(35),30(34)-tetraene-2,9,12,14,29,31-hexone is sourced from PubChem (CID 139476795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).